Cannabis Compound Database: Showing structure for CDB005902 (1-Propylpyrene)

14819083
  -OEChem-12282222033D

35 38  0     0  0  0  0  0  0999 V2000
    0.1998    0.4829   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -0.2610   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -0.1856   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    0.4152   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    1.8936   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.5963   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    0.5583    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.3101   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183   -1.6581   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    1.8055   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    2.5404   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -2.3167   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    2.6140    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    1.9554    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607   -0.6807    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -2.2431   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -0.1179    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -1.5082    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4926   -1.3876    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    0.3375   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -1.1874   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -2.2848   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    2.3349   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    3.6244   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -3.4028   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    3.6998    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    2.5485    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -1.3315    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206    0.2210    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -3.3272   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    0.4333    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -2.0206    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003   -0.7494    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -2.3148    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329   -1.6406    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14819083

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
16 -0.15
17 -0.15
18 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
30 0.15
31 0.15
32 0.15
4 -0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 19 hydrophobe
6 1 2 3 6 9 12 rings
6 1 2 4 5 10 11 rings
6 1 3 5 7 13 14 rings
6 3 6 7 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00E21F0B00000002

> <PUBCHEM_MMFF94_ENERGY>
60.6196

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18267023860343538406
10493431 412 17908705373140314729
10967382 1 18339356478438098036
11680986 33 18264211489908679475
12032990 46 18410013195577317662
12236239 1 17703790362551487799
12403259 226 18337104571060241892
12553582 1 18341041986708317350
13140716 1 18051405464133795920
13862211 1 18411411817338984534
14178342 30 18197210343804767896
14223421 5 18409445847777825797
14787075 74 18114470040646221690
14790565 3 17326626198239807245
15042514 8 18050002191134479322
15196674 1 18339077086599517260
15475509 84 18058746706200509225
16945 1 18339915008864897052
193761 8 18051123989220479494
19591789 44 18339643334866724102
200 152 18130774643372647773
20028762 73 18130221666191818255
20261772 1 18272650173122579903
20510252 161 18200588090954292368
20645477 70 18336250341263014415
20739085 24 18336564784266861769
21029758 27 18408045091338571148
21041028 32 18271811194374399241
21197605 99 17834124417772178779
21267235 1 18411143511312115662
221490 88 18409449154691465229
22182313 1 18265313093249150516
23184049 59 18342180002881347563
2334 1 17762612193873812948
23463225 33 18338231553604778724
23559900 14 17693929706040283462
2748010 2 18196361533781318868
335352 9 17979350867730047532
350125 39 18411140229471895712
465052 167 18336836380802882987
5104073 3 18268703918695190578
58807428 26 18052800735979234272
7364860 26 18341889736228115696
8809292 202 18190745219538072627
9709674 26 17980758242845637839

> <PUBCHEM_SHAPE_MULTIPOLES>
391.01
7.48
3
0.72
6.56
0.84
-0.02
-3.64
-1.6
-0.96
0.02
0.3
-0.06
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.646

> <PUBCHEM_SHAPE_VOLUME>
188.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005902 (1-Propylpyrene)

Structure for CDB005902 (1-Propylpyrene)